cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine

C14H19NO2 — CID 10633393

IUPACcis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
SMILESN[C@@H]1CCCC[C@H]1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO2/c15-12-4-2-1-3-11(12)7-10-5-6-13-14(8-10)17-9-16-13/h5-6,8,11-12H,1-4,7,9,15H2/t11-,12+/m0/s1
InChIKeyFBJWBCQAVOQAAM-NWDGAFQWSA-N
MW233.31 g/mol
LogP2.48
Rot. Bonds2

About cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine

cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine (PubChem CID 10633393) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
PubChem CID10633393
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namecis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
SMILESN[C@@H]1CCCC[C@H]1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO2/c15-12-4-2-1-3-11(12)7-10-5-6-13-14(8-10)17-9-16-13/h5-6,8,11-12H,1-4,7,9,15H2/t11-,12+/m0/s1
InChIKeyFBJWBCQAVOQAAM-NWDGAFQWSA-N
XLogP2.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexan-1-amine
CID 82383801
2-(2,3-dihydro-1-benzofuran-6-ylmethyl)cyclopentan-1-amine
CID 82393396
1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
CID 4745321
N-(2-amino-2-oxoethyl)-2-(1,3-benzodioxol-5-yl)-N-cyclopentylacetamide
CID 56798331
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
2-[(4-chlorophenyl)methyl]cyclohexan-1-amine
CID 61382478
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
2-[(3-ethyl-4-methoxyphenyl)methyl]cyclohexan-1-amine
CID 82383669
2-[(3-ethyl-4-methylphenyl)methyl]cyclopentan-1-amine
CID 170100233
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine?
The IUPAC name of cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine (CID 10633393) is cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine?
The canonical SMILES for cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine is N[C@@H]1CCCC[C@H]1Cc1ccc2c(c1)OCO2.
What is the InChIKey of cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine?
The InChIKey is FBJWBCQAVOQAAM-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H19NO2/c15-12-4-2-1-3-11(12)7-10-5-6-13-14(8-10)17-9-16-13/h5-6,8,11-12H,1-4,7,9,15H2/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine?
cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine has a molecular weight of 233.31 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 10633393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).